Cas no 160096-60-6 (1,6-Heptadiene-3,5-dione,1,7-bis(1,3-benzodioxol-5-yl)-, (E,E)- (9CI))
160096-60-6 structure
Product Name:1,6-Heptadiene-3,5-dione,1,7-bis(1,3-benzodioxol-5-yl)-, (E,E)- (9CI)
CAS No:160096-60-6
MF:C21H16O6
MW:364.348146438599
CID:192119
PubChem ID:5927776
Update Time:2025-04-19
1,6-Heptadiene-3,5-dione,1,7-bis(1,3-benzodioxol-5-yl)-, (E,E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 1,6-Heptadiene-3,5-dione,1,7-bis(1,3-benzodioxol-5-yl)-, (E,E)- (9CI)
- SCHEMBL17691541
- DTXSID501177659
- NSC-666298
- (1E,6E)-1,7-Bis(1,3-benzodioxol-5-yl)-1,6-heptadiene-3,5-dione
- CHEMBL1979185
- 160096-60-6
- NSC666298
-
- Inchi： 1S/C21H16O6/c22-16(5-1-14-3-7-18-20(9-14)26-12-24-18)11-17(23)6-2-15-4-8-19-21(10-15)27-13-25-19/h1-10H,11-13H2/b5-1+,6-2+
- InChI Key： RAKTYHYXXBELPJ-IJIVKGSJSA-N
- SMILES： O1COC2C=CC(/C=C/C(CC(/C=C/C3C=CC4=C(C=3)OCO4)=O)=O)=CC1=2
Computed Properties
- Exact Mass: 364.09468823g/mol
- Monoisotopic Mass: 364.09468823g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 27
- Rotatable Bond Count: 6
- Complexity: 560
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.6
- Topological Polar Surface Area: 71.1?2
1,6-Heptadiene-3,5-dione,1,7-bis(1,3-benzodioxol-5-yl)-, (E,E)- (9CI) Related Literature
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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